Inorganic Solid Phases

CaZrTi_2−2xNb_xFe_xO₇, x= 0.5 (CaZrTiNb_0.5Fe_0.5O₇) Crystal Structure

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General Information

Phase Label(s): CaZrTiNb_0.5Fe_0.5O₇
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: mS92
Space Group: 15
Phase Prototype: CaZrTi₂O₇
Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, HRPD (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement; 118 variables, R_P = 0.1014; wR_P = 0.1098
Sample Detail(s): sample prepared from Ca[NO₃]₂[H₂O]₄, Zr[OCH(CH₃)₂]₄·(CH₃)₂CHOH, Ti[OCH(CH₃)₂]₄, powder (determination of cell and structural parameters)

Substance Summary

Standard Formula: CaZrTiNb_0.5Fe_0.5O₇
Alphabetic Formula: CaFe_0.5Nb_0.5O₇TiZr
Published Formula: CaZrTi_2−2xNb_xFe_xO₇, x= 0.5
Refined Formula: CaFe_0.50Nb_0.50O₇TiZr
Wyckoff Sequence: 15,f¹¹e
Z Formula Units: 8
Density: ρ = 4.73 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1229363

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials CaZrTi2−2xNbxFexO7, x= 0.5 (CaZrTiNb0.5Fe0.5O7) Crystal Structure sd_1229363 (Springer-Verlag GmbH, Heidelberg, © 2016)

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